Inhibition Of Protein Denaturation Research Articles

Investigating the anti-inflammatory potential of Elaeagnus an-gustifolia L. through enzyme inhibition assays

Elaeagnaceae family, which is common in the steppe regions of Asia, Europe, and North America, contains about 45 species, including three genus: Hippophae, Shepherdia, and Elaeagnus. There are two species in the genus Hippophae rhamnoides and Elaeagnus angustifolia. The species of the Elaeagnaceae family is widely used in public and traditional medicine due to its widespread prevalence in the world and in Turkey. Ethnobotanical field studies have revealed that the fruits of E. angustifolia L. are used in Anatolia as an anti-inflammatory, antipyretic, urolithiatic, antidiarrheal, and anti-inflammatory agent in eye infections. Furthermore, the fruit of this plant is consumed as an appetizer and a source of nutrition. The study aims to evaluate the in vitro anti-inflammatory activity of extracts in different polarities from the leaves, branches, and fruits of E. angustifolia and to establish the content of polyphenolic compounds (flavones and polyphenolic carboxylic acids) in the ethyl acetate extract branches using high-performance liquid chromatography coupled with mass spectrometry (HPLC-MS). In this context, the anti-inflammatory effects of n-hexane, ethyl acetate, and methanol extracts prepared from the plant have been evaluated through in vitro cyclooxygenase (COX-1 and COX-2) enzyme inhibition, inhibition of protein denaturation and proteinase enzyme, and anti-lipoxygenase activity tests. The results showed the highest activity of the ethyl acetate extract from branches. The HPLC-MS analysis revealed that the ethyl acetate extract prepared from the branches at a concentration of 100 mg/g contains p-coumaric acid (123.91 mg%), ferulic acid (62.07 mg%), kaempferol (43.11 mg%), sinapic acid (9.82 mg%), and quercetol (12.46 mg%). It was concluded that the data obtained in this context supported the use of the plant in folk medicine.

Investigating the anti-inflammatory potential of Elaeagnus an-gustifolia L. through enzyme inhibition assays

Elaeagnaceae family, which is common in the steppe regions of Asia, Europe, and North America, contains about 45 species, including three genus: Hippophae, Shepherdia, and Elaeagnus. There are two species in the genus Hippophae rhamnoides and Elaeagnus angustifolia. The species of the Elaeagnaceae family is widely used in public and traditional medicine due to its widespread prevalence in the world and in Turkey. Ethnobotanical field studies have revealed that the fruits of E. angustifolia L. are used in Anatolia as an anti-inflammatory, antipyretic, urolithiatic, antidiarrheal, and anti-inflammatory agent in eye infections. Furthermore, the fruit of this plant is consumed as an appetizer and a source of nutrition. The study aims to evaluate the in vitro anti-inflammatory activity of extracts in different polarities from the leaves, branches, and fruits of E. angustifolia and to establish the content of polyphenolic compounds (flavones and polyphenolic carboxylic acids) in the ethyl acetate extract branches using high-performance liquid chromatography coupled with mass spectrometry (HPLC-MS). In this context, the anti-inflammatory effects of n-hexane, ethyl acetate, and methanol extracts prepared from the plant have been evaluated through in vitro cyclooxygenase (COX-1 and COX-2) enzyme inhibition, inhibition of protein denaturation and proteinase enzyme, and anti-lipoxygenase activity tests. The results showed the highest activity of the ethyl acetate extract from branches. The HPLC-MS analysis revealed that the ethyl acetate extract prepared from the branches at a concentration of 100 mg/g contains p-coumaric acid (123.91 mg%), ferulic acid (62.07 mg%), kaempferol (43.11 mg%), sinapic acid (9.82 mg%), and quercetol (12.46 mg%). It was concluded that the data obtained in this context supported the use of the plant in folk medicine.

Preparation and Evaluation of Ficus racemosa Extract Transdermal Gel for Antimicrobial and Anti-inflammatory Activity

Background: Ficus racemosa (FR) belongs to the Moraceae family having different pharmacological activities. The primary aim of the researchers was to examine how varying polymer concentrations affect the outcome, additionally nature of penetration enhancers on microbial growth inhibition, and the protein denaturation inhibition capability of F. racemosa extract (FRE). Method: FRE has been prepared by a simple maceration process. By performing an antimicrobial assay procedure and in-vitro protein denaturation inhibition method, the antimicrobial and protein denaturation capability of the extract has been confirmed. Furthermore, 12 formulations of transdermal gel were developed with polymer (carbopol 934), which was used at non-identical concentrations (1, 1.5, 2, 2.5%) along with three dissimilar kinds of penetration enhancers, i.e., Tween 80, oleic acid, thioglycolic acid at the same concentration (1%). Transdermal gels have been prepared by a dispersion method & evaluated by physical parameters, viscosity, spreadability, pH, skin irritation, drug content, and in-vitro study with Franz diffusion cell. Result: Formulation B3 showed the best results, having a polymer concentration of 1.5% and Tween 80 as a penetration enhancer.

Preparation and Evaluation of Ficus racemosa Extract Transdermal Gel for Antimicrobial and Anti-inflammatory Activity

Background: Ficus racemosa (FR) belongs to the Moraceae family having different pharmacological activities. The primary aim of the researchers was to examine how varying polymer concentrations affect the outcome, additionally nature of penetration enhancers on microbial growth inhibition, and the protein denaturation inhibition capability of F. racemosa extract (FRE). Method: FRE has been prepared by a simple maceration process. By performing an antimicrobial assay procedure and in-vitro protein denaturation inhibition method, the antimicrobial and protein denaturation capability of the extract has been confirmed. Furthermore, 12 formulations of transdermal gel were developed with polymer (carbopol 934), which was used at non-identical concentrations (1, 1.5, 2, 2.5%) along with three dissimilar kinds of penetration enhancers, i.e., Tween 80, oleic acid, thioglycolic acid at the same concentration (1%). Transdermal gels have been prepared by a dispersion method & evaluated by physical parameters, viscosity, spreadability, pH, skin irritation, drug content, and in-vitro study with Franz diffusion cell. Result: Formulation B3 showed the best results, having a polymer concentration of 1.5% and Tween 80 as a penetration enhancer.

Bioactive Aqueous Fraction of Edible Trigonella foenum‐graecum, Piper betel, and Lagenaria siceraria Homogenate Downregulate the Inflammatory Mediators: In‐silico and In‐vitro Appraisal

AbstractTraditional nutraceutical therapy is a promising approach in the management of inflammatory disorders. Fenugreek, bottle gourd, and betel leaf are rich sources of polyphenolic secondary metabolites. They are abundantly found in the Indian subcontinent for the preparation of healthy traditional functional food. Traditional evidence recommended that these herbs could control inflammation. The study was conducted with those herbs to validate their protective role against inflammatory mediators of arthritis and asthma through in‐silico and in‐vitro models. Phytochemical tests revealed the presence of flavonoids, amino acids, polyphenols, and saponins. Molecular docking was performed against six potential inflammatory bio‐marker proteins, like, LOX‐5, 15‐LOX, PLA2, IL‐6, TNFR1 & TNF‐α with the phyto‐marker compounds of test herbs and found satisfactory binding scores against inflammatory bio‐markers. Extended studies with Fenugreek and betel leaf aqueous fractions showcased 87 % and 91 % inhibition of protein denaturation at 200 μg/ml. Bottle‐gourd and betel‐leaf demonstrated 96 % and 98 % inhibition against 15‐Lipoxygenase at 100 μg/ml. TNF‐α and IL‐6 were dropped significantly by 49 % and 36 % upon treatment of betel leaf at 200 μg/ml from the LPS‐stimulated PBMC cultured cells. Findings may recommend the development of commercial anti‐inflammatory polyherbal phytopharmaceuticals for controlling polyarthritis and inflammatory complications subject to preclinical in‐vivo and clinical investigation.

Identification of Ajuga Iva Extracts as Potential Candidates for Antidysmenorrhea Targeting Human COX2 and PGE2S‐1 through In Vitro and In Silico Drug Repurposing Approach

AbstractAjuga Iva, renowned in ethnomedicine, possesses various pharmacological properties, attributed to its diverse phytochemical profile. Despite its therapeutic potential, little research has examined the efficacy of Ajuga Iva in the treatment of dysmenorrhea, a prevalent inflammatory disorder that affects a significant number of adult women around the world, This study aims to explore the anti‐inflammatory properties of Ajuga Iva in the context of treating dysmenorrhea through a combined in vitro and in silico drug repurposing approach. In vitro assays evaluated the anti‐inflammatory efficacy of the plant extracts, revealing significant activity in inhibiting protein denaturation and heat‐induced haemolysis. Molecular docking studies identified potential bioactive phytochemicals, including Apigenin, Luteolin, Naringenin, and Quercetin, interacting with COX‐2 and PGES‐1, key enzymes in dysmenorrhea‐associated inflammatory pathways. Molecular dynamics simulations supported these interactions. Ajuga Iva methanolic extract exhibited significant anti‐inflammatory activity, as shown by its ability to inhibit protein denaturation by 80.68% at 1000 (μg/m) and heat induced haemolysis by 83.41% at 2000 (μg/m). Ajuga Iva bioactive phytochemicals showed promising interactions with COX‐2 and PGES‐1, suggesting their role in the plant's anti‐inflammatory mechanism. This research underscores the promising anti‐inflammatory activities of Ajuga Iva by inhibiting COX‐2 and PGE2S‐1, offering valuable insights for future therapeutic applications.

Comparative Anti-inflammatory Activity of a Nanocomposite-Based Herbal Oral Rinse and a Commercial Oral Rinse.

The present study aimed to evaluate and compare the anti-inflammatory effects of two oral rinse formulations, a commercial oral rinse and anOcimum tenuiflorum and Ocimum gratissimum(nanocomposites, NCs) oral rinse, using in vitro assays commonly employed to assess anti-inflammatory activity. The anti-inflammatory potential of the oral rinse formulations was assessed using bovine serum albumin (BSA) denaturation, egg albumin denaturation, and membrane stabilization assays. Diclofenac sodium was used as a reference standard in all assays. The inhibition percentages of BSA denaturationand egg albumin denaturation assays, as well as membrane stabilization effects, were measured at various concentrations of the oral rinse formulations. Both the commercial oral rinse and theOcimum tenuiflorum and Ocimum gratissimumoral rinse demonstrated significant inhibition of BSA denaturation, indicating their anti-inflammatory potential. TheOcimum tenuiflorum and Ocimum gratissimum (NCs) oral rinse consistently showed higher inhibition percentages than the commercial oral rinse, suggesting stronger anti-inflammatory effects in this assay. In the egg albumin denaturation assay, both formulations exhibited inhibition of protein denaturation, with theOcimum tenuiflorum and Ocimum gratissimum(NCs) oral rinse showing comparable or slightly higher inhibition percentages. The membrane stabilization assay further supported the anti-inflammatory properties of both formulations, with theOcimum tenuiflorum and Ocimum gratissimum (NCs) oral rinse demonstrating efficacy comparable to diclofenac sodium. The results suggest thatOcimum tenuiflorum and Ocimum gratissimum (NCs) oral rinse may possess stronger anti-inflammatory effects compared tocommercial oral rinse, as evidenced by higher inhibition percentages in the BSA denaturation assay. Both formulations showed promising anti-inflammatory activity in the egg albumin denaturation and membrane stabilization assays, indicating their potential for mitigating inflammation. TheOcimum tenuiflorum and Ocimum gratissimum (NCs) oral rinse exhibits significant anti-inflammatory effects in vitro, potentially surpassing the efficacy of the commercial oral rinse. Further studies are needed to explore the clinical implications of these findings and to validate the anti-inflammatory properties of theOcimum tenuiflorum and Ocimum gratissimum (NCs) oral rinse in vivo.

Insights into the antioxidant, anti-inflammatory and anti-microbial potential of Nigella sativa essential oil against oral pathogens

Oral disorders can exert systemic ramifications beyond their localized effects on dental tissues, implicating a wide array of physiological conditions. The utilization of essential oils (EOs) for protection of oral health represents a longstanding practice. Consequently, in this investigation, essential oil derived from Nigella sativa seeds (NSEO) underwent isolation via the hydro-distillation process, followed by a comprehensive evaluation of its antioxidant, anti-inflammatory, anti-fungal, antibacterial activities, and cytocompatibility. The isolated NSEO manifested as a pale-yellow substance and was found to harbor a diverse spectrum of bioactive constituents, including steroids, triterpenoids, flavonoids, phenols, proteins, alkaloids, tannin, sesquiterpenoid hydrocarbons, monoterpenoid alcohol, and monoterpenoid ketone (thymoquinone). Notably, the total phenolic content (TPC) and total flavonoid content (TFC) of NSEO were quantified at 641.23 μg GAE/gm and 442.25 μg QE/g, respectively. Furthermore, NSEO exhibited concentration-dependent inhibition of protein denaturation, HRBC membrane stabilization, and hemolysis inhibition. Comparative analysis revealed that NSEO and chlorhexidine (CHX) 0.2% displayed substantial inhibition of hemolysis compared to aspirin. While NSEO and CHX 0.2% demonstrated analogous antibacterial activity against Escherichia coli, Staphylococcus aureus, and Pseudomonas aeruginosa, NSEO showcased heightened efficacy against Lactobacillus acidophilus and Candida albicans. Additionally, NSEO exhibited pronounced effects against periodontal pathogens such as Aggregatibacter actinomycetemcomitans, Porphyromonas gingivalis, Tannerella forsythia, and Prevotella intermedia. Importantly, no cytotoxicity was observed on human gingival fibroblast cell lines. These findings underscore the potential of NSEO as a potent antibacterial and antifungal agent in the management of oral microbial pathogens, thereby offering avenues for the development of innovative therapies targeting diverse oral inflammatory conditions. Nevertheless, further investigations are imperative to unlock its full therapeutic repertoire.

Romanian Bee Product Analysis: Chemical Composition, Antimicrobial Activity, and Molecular Docking Insights.

Bee products are considered true wonders of nature, used since ancient times, and studied even today for their various biological activities. In this study, we hypothesise that Romanian bee products from different origins (micro apiary products, lyophilised forms, commercial) exhibit distinct chemical compositions, influencing their biological activities. An LC-MS analysis revealed varied polyphenolic content patterns, with cumaric acid, ferulic acid, rosmarinic acid, and quercitine identified in significant amounts across all samples. Primary anti-inflammatory evaluation phases, including the inhibition of haemolysis values and protein denaturation, unveiled a range of protective effects on red blood cells (RBC) and blood proteins, contingent upon the sample concentration. Antimicrobial activity assessments against 12 ATCC strains and 6 pathogenic isolates demonstrated varying efficacy, with propolis samples showing low efficacy, royal jelly forms displaying moderate effectiveness, and apilarnin forms exhibiting good inhibitory activity, mostly against Gram-positive bacteria. Notably, the lyophilised form emerged as the most promising sample, yielding the best results across the biological activities assessed. Furthermore, molecular docking was employed to elucidate the inhibitory potential of compounds identified from these bee products by targeting putative bacterial and fungal proteins. Results from the docking analysis showed rosmarinic and rutin exhibited strong binding energies and interactions with the putative antimicrobial proteins of bacteria (-9.7 kcal/mol to -7.6 kcal/mol) and fungi (-9.5 kcal/mol to -8.1 kcal/mol). The findings in this study support the use of bee products for antimicrobial purposes in a biologically active and eco-friendly proportion while providing valuable insights into their mechanism of action.

Phytochemical characterization and bioactivity assessment of Avicennia officinalis L. bark extracts

The study aimed at phytochemical profiling and evaluating the bioactive potentials of aqueous bark extracts of a mangrove plant Avicennia officinalis by in vitro and in silico techniques. The quantitative phytochemical study exhibited total phenol and total flavonoid content as 16.6 mg GAE/g and 82 mg QE/g respectively. The GC-MS study indicated presence of five major compounds viz. 2,6-dimethoxy phenol; 4-[(1E)-3-hydroxy-1-propenyl)- 2-methoxy phenol; 2,5-dimethoxybenzyl acetate; vitamin-E; stigmasterol. The in silico molecular docking of compounds 2,6-dimethoxy phenol; 2,5-dimethoxy benzene methanol acetate and stigmasterol indicated strong binding interactions, validating the antiradical, antidiabetic, anti-inflammatory and antibacterial activities. The extract exhibited DPPH, ABTS, α-glucosidase and protein denaturation inhibition activities with IC50 values of 112.78, 76.34, 257.4, 99.86 μg/mL respectively suggesting the antioxidant, antidiabetic and anti-inflammatory potential of the plant. The antiglycation study exhibited inhibition of fructosamine and congo red with 50.63% and 64.39% at 200 μg/mL concentration. The biofilm inhibitory concentration required to reduce biofilm coverage by 50% values for the extract was 625 μg/mL. The results provide a basis for new pharmacological avenues and further research of this plant.

Phytochemical characterization and bioactivity assessment of Avicennia officinalis L. bark extracts

The study aimed at phytochemical profiling and evaluating the bioactive potentials of aqueous bark extracts of a mangrove plant Avicennia officinalis by in vitro and in silico techniques. The quantitative phytochemical study exhibited total phenol and total flavonoid content as 16.6 mg GAE/g and 82 mg QE/g respectively. The GC-MS study indicated presence of five major compounds viz. 2,6-dimethoxy phenol; 4-[(1E)-3-hydroxy-1-propenyl)- 2-methoxy phenol; 2,5-dimethoxybenzyl acetate; vitamin-E; stigmasterol. The in silico molecular docking of compounds 2,6-dimethoxy phenol; 2,5-dimethoxy benzene methanol acetate and stigmasterol indicated strong binding interactions, validating the antiradical, antidiabetic, anti-inflammatory and antibacterial activities. The extract exhibited DPPH, ABTS, α-glucosidase and protein denaturation inhibition activities with IC50 values of 112.78, 76.34, 257.4, 99.86 μg/mL respectively suggesting the antioxidant, antidiabetic and anti-inflammatory potential of the plant. The antiglycation study exhibited inhibition of fructosamine and congo red with 50.63% and 64.39% at 200 μg/mL concentration. The biofilm inhibitory concentration required to reduce biofilm coverage by 50% values for the extract was 625 μg/mL. The results provide a basis for new pharmacological avenues and further research of this plant.

Assessment of In Vitro Antioxidant and Anti-Inflammatory Activities of Pumpkin (Cucurbita pepo) Natural Plant

Objectives The objective of this research was to investigate the potential anti-inflammatory properties of the Cucurbita pepo fruit. Given the adverse effects associated with long-term use or excessive doses of conventional anti-inflammatory medications, exploring herbal therapies as alternatives has become increasingly important. Methods Various preliminary tests and antioxidant assays, both enzymatic and non-enzymatic, were conducted on the C . pepo fruit. Bioactive substances present in the fruit, including alkaloids, carbohydrates, flavonoids, tannins, amino acids, triterpenoids, and saponin glycosides, were identified through early analysis. Different extraction solvents, such as chloroform, methanol, and water, were utilized to extract samples. The methanolic extract was subjected to further testing for its in vitro anti-inflammatory characteristics. This involved evaluating their ability to stabilize RBC membranes, inhibit protein denaturation, and suppress proteinase activity using two concentrations (150 µg/ml and 300 µg/ml) of the extract. Results The methanolic extract of the C. pepo fruit exhibited strong free radical scavenging activity in both DPPH and H2O2 assays. Moreover, it demonstrated the dose-dependent stabilization of RBC membranes, resulting in reduced hemolysis, protein denaturation, and proteinase activity. These findings suggest potent anti-inflammatory effects of the methanolic extract. Conclusion This research study has found that the C. pepo fruit methanolic extract significantly reduced inflammation. This demonstrates the promise of natural chemicals as less risky substitutes for traditional anti-inflammatory medications. Potentially safe and efficient treatments for inflammatory illnesses could be found in herbal remedies such as the C. pepo fruit. Therefore, this study highlights the significance of exploring herbal remedies as a potential treatment option for inflammation-related diseases.

Microwave-assisted synthesis, characterization and in vitro biomedical applications of Hibiscus rosa-sinensis Linn.-mediated carbon quantum dots

In recent years, carbon quantum dots (CQDs) have garnered considerable attention as a promising material for biomedical applications because of their unique optical and biological properties. In this study, CQDs were derived from the leaves of Hibiscus rosa-sinensis Linn. via microwave-assisted technique and characterized using different techniques such as ultraviolet–visible, Fourier transform infrared, fluorescence spectrometry, X-ray diffraction, dynamic light scattering, transmission electron microscopy and energy-dispersive X-ray spectroscopy. Subsequently, their potential for biomedical applications was investigated through in vitro assays assessing scratch healing, anti-inflammatory, antibacterial, and cytotoxicity properties. It was found that the CQDs were fluorescent, polycrystalline, quasi-spherical, ~ 12 nm in size with presence of –OH and –COOH groups on their negatively charged surfaces, and demonstrated good anti-inflammatory by inhibiting protein denaturation, cyclooxygenase-2 and regulating inflammatory cytokines. The CQDs also exhibited antimicrobial activity against Klebsiella pneumoniae and Bacillus cereus, good biocompatibility, along with excellent promotion of cell proliferation in vitro, indicating their potential as a anti-inflammatory and wound healing material. The properties were more enhanced than their precursor, H. rosa-sinensis leaf extract. Hence, the CQDs synthesized from the leaves of H. rosa-sinensis can serve as a potential biomedical agent.

Synthesis, molecular docking, and in vitro tests of the Mannich base derivatives of Benzimidazolvanilin as an anti-inflammatory

Benzimidazole and vanillin are compounds which can act as anti-inflammatory. However, the potential of these two compounds is still low. The structure of benzimidazole and vanillin was combined with Mannich base substitution in order to increase potency and selectivity as an anti-inflammatory. In this study, benzimidazolvanillin (1) and its Mannich base derivatives were synthesized. The synthesized compounds (2a-d) show anti-inflammatory activity based on in vitro tests by using protein denaturation inhibition test. Furthermore, the IC50 obtained ranged from 210 -243 μM. This potency is lower than diclofenac (IC50: 2,99μM). In molecular docking, the results of the inhibition constant ratio between COX-1 / COX-1 as well as the interaction of the ligand and target protein show that benzimimidazolvanillin and its Mannich-base derivatives could be anti-inflammatory drug candidates that should be investigated further.

Bis-Mannich Base derivatives of Curcumin Pyrazole: Synthesis and its Anti-inflammatory Study In-vitro and In-Silico

A series of bis-Mannich base derivatives of curcumin pyrazole (CP) have been synthesized and investigated for the potential of its anti-inflammatory activity in-vitro and in-silico. The synthesis was performed by aminomethylation of CP obtained from the cyclization of the 1,3-diketone chain of curcumin with hydrazine hydrate. The potential as an anti-inflammatory was accessed by the protein denaturation inhibition technique, and an in-silico study was performed against cyclooxygenase-1 and cyclooxygenase-2 via molecular docking. All the compounds showed better protein denaturation inhibitory activity than diclofenac sodium, curcumin, and CP used as standard and comparable compounds. Compound 2a exhibited the best active compound. The docking study found that the binding energy to COX-2 of all the compounds was lower than that of COX-1. The selectivity score (S) indicated that the compounds were very selective against COX-2. So, all the compounds possess high potential as anti-inflammatory agents, and further study is necessary to identify these compounds' safety and activity in- vivo.

Fluconazole-Loaded Ibuprofen In Situ Gel-Based Oral Spray for Oropharyngeal Candidiasis Treatment.

Oral candidiasis is a fungal infection affecting the oral mucous membrane, and this research specifically addresses on a localized treatment through fluconazole-loaded ibuprofen in situ gel-based oral spray. The low solubility of ibuprofen is advantageous for forming a gel when exposed to an aqueous phase. The 1% w/w fluconazole-loaded in situ gel oral sprays were developed utilizing various concentrations of ibuprofen in N-methyl pyrrolidone. The prepared solutions underwent evaluation for viscosity, surface tension, contact angle, water tolerance, gel formation, interface interaction, drug permeation, and antimicrobial studies. The higher amount of ibuprofen reduced the surface tension and retarded solvent exchange. The use of 50% ibuprofen as a gelling agent demonstrated prolonged drug permeation for up to 24h. The incorporation of Cremophor EL in the formulations resulted in increased drug permeation and exhibited effective inhibition against Candida albicans, Candida krusei, Candida lusitaniae, and Candida tropicalis. While the Cremophor EL-loaded formulation did not exhibit enhanced antifungal effects on agar media, its ability to facilitate the permeation of fluconazole and ibuprofen suggested potential efficacy in countering Candida invasion in the oral mucosa. Moreover, these formulations demonstrated significant thermal inhibition of protein denaturation in egg albumin, indicating anti-inflammatory properties. Consequently, the fluconazole-loaded ibuprofen in situ gel-based oral spray presents itself as a promising dosage form for oropharyngeal candidiasis treatment.

Investigating the anti-cancer compounds from Calliandra harrisii for precision medicine in pancreatic cancer via in-silico drug design and GC-MS analysis.

Pancreatic cancer is a fatal illness caused by mutations in multiple genes. Pancreatic cancer damages the organ that helps in digestion, resulting in symptoms including fatigue, bloating, and nausea. The use of medicinal plants has been crucial in the treatment of numerous disorders. The medicinal plant Calliandra Harrisi has been widely exploited for its possibilities in biology and medicine. The current study aimed to assess the biopotential of biologically active substances against pancreatic cancer. The GC-MS data of these phytochemicals from Calliandra Harrisi were further subjected tocomputational approaches with pancreatic cancer genes toevaluate their potential as therapeutic candidates. Molecular docking analysis revealed that N-[Carboxymethyl] maleamic acid is the leading molecule responsible for protein denaturation inhibition, having the highest binding affinity of 6.8 kJ/mol among all other compounds with KRAS inflammatory proteins. Furthermore, ADMET analysis and Lipinski's rule validation were also performed revealing its higher absorption in the gastrointestinal tract. The results of the hepatotoxicity test demonstrated that phytochemicals are non-toxic, safe to use, and do not cause necrosis, fibrosis, or vacuolar degeneration even at excessive levels. Calliandra Harrisi has phytoconstituents that have a variety of pharmacological uses in consideration.

Chemical profiling and in-silico prediction of bioactive compounds from Wrightia tinctoria R.Br to treat psoriatic arthritis

Psoriatic arthritis (PsA) is an autoimmune-mediated inflammatory skin condition with limited remedies. This study mainly focuses on exploring the therapeutic efficiencies of Wrightia tinctoria R.Br (WT) for the treatment of PsA. Quantification and chemical profiling for the WT leaves were tested using standard in vitro biochemical assays. The ethanol extract of WT has been found to have high amounts of phenolic (24.48±0.03 mg/mL) and flavonoid (29.2±0.16 mg/mL) contents when compared to other solvent fractions. We also conducted a series of in vitro assays, including DPPH, nitric oxide radical scavenging, and protein denaturation inhibition assays, to assess the overall antioxidant and anti-inflammatory capabilities of WT extracts. The GC-MS analysis of WT leaf extract displayed Lup-20(29)-en-3-yl acetate, 24-Norursa-3,12-diene, and 3-O-Methyl-D-fructose as major bioactive compounds. The screened bioactive compounds, via pharmacokinetic and pharmacodynamic analysis, were subjected to density functional theory for energy minimization. Further, the hub targets of PsA were filtered from the Open Target online database to study the drug-target interaction. CD4, CXCL12, KLRD1, MMP9, and SERPINA1 were found to be the primary targets, which have a central role in the disease pathway. Selected disease targets were then docked with the energy-minimized bioactive compounds from WT leaves using PyRx. The results suggest that the ethanolic leaf extract from WT leaves could alter the progression of pathway mediators and effectively manage the PsA.

Ultrasound-assisted nano-GO/NiO mediated green synthesis, DFT studies and antiinflammatory activity of spiro indoles

An improved procedure has been developed for synthesizing derivatives of spiroindole in 84–87% yield by using catalytic amount of graphene oxide supported nickel oxide nanocomposite (GO/NiO NC) as a proficient heterogeneous catalyst under ultrasonic-irradiation. GO/NiO NC can be recycled and reused for three successive runs with slight reduction in its catalytic activity. Short reaction time, simple workup, and eco-friendly conditions are key features of the current protocol. Most importantly, the synthesized compounds, 4b, 4c, 5b, 5c, and 5d showed good anti-inflammatory potential by inhibiting protein denaturation at all the given concentrations. HOMO-LUMO studies indicate that the carbonitrile derivatives have the smallest energy gap which implies more chemical reactivity.

Phytochemical analysis and biological investigation of Cheilanthes tenuifolia (Burm.f.) Swartz.

Introduction: Cheilanthes tenuifolia is an evergreen ornamental small fern, belonging to the family Pteridaceae, that grows in warm and rocky regions worldwide. Many species of Cheilanthes genus are evidently endowed with important phytochemicals and bioactivities. This study aimed to perform a preliminary phytochemical analysis of Cheilanthes tenuifolia leaves alongside an evaluation of free radical scavenging, anti-inflammatory, antimicrobial, and clot lysis activities of extract fractions. Materials and methods: A preliminary phytochemical analysis was done after fractionation of ethanolic extract (ECT) with n-hexane (HCT) and chloroform (CCT). Then, 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging, egg albumin and RBC membrane stabilization tests, disc diffusion, and human blood clot lysis assays were performed. Results: Phytochemical investigations suggested that the plant is rich in alkaloids, glycosides, tannins, and flavonoids. All obtained fractions exhibited concentration-dependent radical scavenging, inhibition of egg protein denaturation and RBC membrane lysis capacities. Except for antifungal tests, ECT exhibited better DPPH radical scavenging, anti-inflammatory, antibacterial, and clot lysis capacities than HCT and CCT fractions. However, all fractions exhibited a mild anti-inflammatory activity. Conclusion: C. tenuifolia might be a good source of antioxidant, anti-microbial, and anti-atherothrombotic agents. Further studies are required to isolate and characterize the active principles liable for each bioactivity, along with possible molecular interactions.